3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide

C10H14F3N3O — CID 79039794

IUPAC3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C10H14F3N3O/c1-6-8(7(2)16-15-6)9(17)14-5-3-4-10(11,12)13/h3-5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyZWMNBGWVZNSAEL-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.10
Rot. Bonds4

About 3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide

3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide (PubChem CID 79039794) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide
PubChem CID79039794
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C10H14F3N3O/c1-6-8(7(2)16-15-6)9(17)14-5-3-4-10(11,12)13/h3-5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyZWMNBGWVZNSAEL-UHFFFAOYSA-N
XLogP2.10
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide (CID 79039794) is 3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide is Cc1n[nH]c(C)c1C(=O)NCCCC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide?
The InChIKey is ZWMNBGWVZNSAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-6-8(7(2)16-15-6)9(17)14-5-3-4-10(11,12)13/h3-5H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide?
3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide has a molecular weight of 249.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(4,4,4-trifluorobutyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 79039794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).